5SAC
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z59181945
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-07-07 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91257 |
Spacegroup name | P 63 |
Unit cell lengths | 149.966, 149.966, 111.790 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 129.870 - 2.029 |
R-factor | 0.1884 |
Rwork | 0.187 |
R-free | 0.21720 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6x1b |
RMSD bond length | 0.008 |
RMSD bond angle | 1.050 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | REFMAC |
Refinement software | BUSTER (2.10.3 (18-SEP-2020)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 129.870 | 129.870 | 2.070 |
High resolution limit [Å] | 2.030 | 10.930 | 2.030 |
Rmerge | 0.222 | 0.042 | 3.189 |
Rmeas | 0.234 | 0.046 | 3.359 |
Rpim | 0.074 | 0.018 | 1.051 |
Total number of observations | 918033 | 6758 | 47434 |
Number of reflections | 92159 | ||
<I/σ(I)> | 6.8 | 31.7 | 0.7 |
Completeness [%] | 100.0 | 100 | 99.5 |
Redundancy | 10 | 10.7 | 10.2 |
CC(1/2) | 0.966 | 0.917 | 0.405 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 0.1 M Na3 Citrate pH 5,14% w/v PEG6000 |